2-(2-ethoxyethoxy)-5-nitrobenzonitrile

C11H12N2O4 — CID 113324288

IUPAC2-(2-ethoxyethoxy)-5-nitrobenzonitrile
SMILESCCOCCOc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H12N2O4/c1-2-16-5-6-17-11-4-3-10(13(14)15)7-9(11)8-12/h3-4,7H,2,5-6H2,1H3
InChIKeyOGVXMLPHNGMVKY-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.88
Rot. Bonds6

About 2-(2-ethoxyethoxy)-5-nitrobenzonitrile

2-(2-ethoxyethoxy)-5-nitrobenzonitrile (PubChem CID 113324288) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-5-nitrobenzonitrile
PubChem CID113324288
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-(2-ethoxyethoxy)-5-nitrobenzonitrile
SMILESCCOCCOc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H12N2O4/c1-2-16-5-6-17-11-4-3-10(13(14)15)7-9(11)8-12/h3-4,7H,2,5-6H2,1H3
InChIKeyOGVXMLPHNGMVKY-UHFFFAOYSA-N
XLogP1.88
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050
4,5-bis(2-ethoxyethoxy)benzene-1,2-dicarbonitrile
CID 10828338
2-(2-ethoxyethoxy)-5-fluorobenzonitrile
CID 63669220
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
N-[[2-(2-ethoxyethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056250
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
2-(2-fluoroethoxy)-4-nitrobenzonitrile
CID 118262727
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822
2-but-3-enoxy-4-nitrobenzonitrile
CID 21075384

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-ethoxyethoxy)-5-nitrobenzonitrile (CID 113324288) is 2-(2-ethoxyethoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-ethoxyethoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-ethoxyethoxy)-5-nitrobenzonitrile is CCOCCOc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(2-ethoxyethoxy)-5-nitrobenzonitrile?
The InChIKey is OGVXMLPHNGMVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-16-5-6-17-11-4-3-10(13(14)15)7-9(11)8-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(2-ethoxyethoxy)-5-nitrobenzonitrile?
2-(2-ethoxyethoxy)-5-nitrobenzonitrile has a molecular weight of 236.23 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 113324288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).